(2R,6R)-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 791891
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(s3)NCC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H21N3O4S/c1-3-20-18-21-11(2)15(27-18)16(23)22-8-13-12-6-4-5-7-14(12)26-10-19(13,9-22)17(24)25/h4-7,13H,3,8-10H2,1-2H3,(H,20,21)(H,24,25)/t13-,19-/m1/s1
• InChIKey: MXIOLJPLXKWQPR-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.074809
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17687595
• LogD (pH = 7.4): -1.495183
• Log P: 1.5311234
• 摩尔折射率: 101.6006 cm^3
• 极化性: 38.00281 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.37
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4